Abstract:Existing theoretical calculations predict that infrared spectra of the two most fundamental reactive carbo-ions, methyl cation CH3 + with D3h symmetry and protonated methyl cation CH5 + with Cs(I), Cs(II), and C2v symmetries, appear together in the 7-μm region corresponding to the C-H bending modes. Vibrational band profiles of CH3 + and CH5 + have been compared by ab initio calculation methods that use the basis sets of MP2/ aug-cc-pVTZ and CCSD(T)/cc-pVTZ. Our results indicate that the bands of rotation-vibr… Show more
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